[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone

C21H18F3N3O2S — CID 167825066

IUPAC[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone
SMILESCC1(C)C(c2cc(F)c(F)c(F)c2)CCN1C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-21(2)14(13-9-15(22)17(24)16(23)10-13)7-8-27(21)19(28)12-5-3-11(4-6-12)18-25-26-20(30)29-18/h3-6,9-10,14H,7-8H2,1-2H3,(H,26,30)
InChIKeyYDEUQBUEGTWKCS-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.22
Rot. Bonds3

About [2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone

[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone (PubChem CID 167825066) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is [2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone
PubChem CID167825066
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone
SMILESCC1(C)C(c2cc(F)c(F)c(F)c2)CCN1C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-21(2)14(13-9-15(22)17(24)16(23)10-13)7-8-27(21)19(28)12-5-3-11(4-6-12)18-25-26-20(30)29-18/h3-6,9-10,14H,7-8H2,1-2H3,(H,26,30)
InChIKeyYDEUQBUEGTWKCS-UHFFFAOYSA-N
XLogP5.22
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
The IUPAC name of [2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone (CID 167825066) is [2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone.
What is the SMILES notation for [2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
The canonical SMILES for [2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone is CC1(C)C(c2cc(F)c(F)c(F)c2)CCN1C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of [2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
The InChIKey is YDEUQBUEGTWKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-21(2)14(13-9-15(22)17(24)16(23)10-13)7-8-27(21)19(28)12-5-3-11(4-6-12)18-25-26-20(30)29-18/h3-6,9-10,14H,7-8H2,1-2H3,(H,26,30).
What are the key properties of [2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone has a molecular weight of 433.46 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 167825066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).